ITA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C26 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.49Å | 1.51Å | |
| C7 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | O27 | doub | 1.22Å | 1.22Å | |
| C8 | N9 | sing | 1.44Å | 1.34Å | |
| N9 | C10 | sing | 1.47Å | 1.46Å | |
| N9 | S14 | sing | 1.71Å | 1.53Å | |
| C10 | C11 | sing | 1.50Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | O12 | doub | 1.22Å | 1.33Å | |
| C11 | O13 | sing | 1.36Å | 1.21Å | |
| O13 | H13 | sing | 0.98Å | 0.95Å | |
| S14 | O15 | doub | 1.45Å | 1.43Å | |
| S14 | O16 | doub | 1.45Å | 1.46Å | |
| S14 | C17 | sing | 1.74Å | 1.77Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.45Å | 1.51Å | |
| C18 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | O20 | sing | 1.37Å | 1.35Å | |
| C19 | O25 | doub | 1.24Å | 1.22Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.50Å | 1.50Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | O23 | doub | 1.22Å | 1.33Å | |
| C22 | O24 | sing | 1.36Å | 1.23Å | |
| O24 | H24 | sing | 0.98Å | 0.95Å | |
| C26 | H26 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C1 | C2 | 119.6° | 119.8° |
| C26 | C1 | C6 | 120.7° | 120.5° |
| C1 | C26 | C18 | 120.6° | 121.6° |
| C1 | C26 | H26 | 119.7° | 119.5° |
| C2 | C1 | C6 | 119.7° | 119.6° |
| C1 | C2 | C3 | 118.7° | 121.1° |
| C1 | C2 | H2 | 120.6° | 120.5° |
| C1 | C6 | C5 | 121.9° | 117.9° |
| C1 | C6 | C7 | 117.5° | 117.2° |
| C3 | C2 | H2 | 120.7° | 118.4° |
| C2 | C3 | C4 | 121.4° | 119.8° |
| C2 | C3 | H3 | 119.3° | 120.1° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 118.3° | 121.4° |
| C4 | C5 | H5 | 120.8° | 117.2° |
| C6 | C5 | H5 | 120.9° | 121.4° |
| C5 | C6 | C7 | 120.6° | 124.9° |
| C6 | C7 | C8 | 130.0° | 127.6° |
| C6 | C7 | C17 | 122.7° | 120.1° |
| C8 | C7 | C17 | 107.3° | 112.3° |
| C7 | C8 | O27 | 120.9° | 126.6° |
| C7 | C8 | N9 | 111.8° | 108.1° |
| C7 | C17 | S14 | 109.6° | 113.1° |
| C7 | C17 | C18 | 119.8° | 123.4° |
| O27 | C8 | N9 | 127.3° | 125.3° |
| C8 | N9 | C10 | 113.3° | 122.4° |
| C8 | N9 | S14 | 116.9° | 115.1° |
| C10 | N9 | S14 | 128.0° | 122.5° |
| N9 | C10 | C11 | 110.0° | 108.6° |
| N9 | C10 | H101 | 109.3° | 109.0° |
| N9 | C10 | H102 | 109.2° | 109.1° |
| N9 | S14 | O15 | 111.3° | 110.2° |
| N9 | S14 | O16 | 106.2° | 110.2° |
| N9 | S14 | C17 | 94.4° | 91.4° |
| C11 | C10 | H101 | 109.3° | 109.6° |
| C11 | C10 | H102 | 109.2° | 109.9° |
| C10 | C11 | O12 | 114.6° | 126.4° |
| C10 | C11 | O13 | 122.1° | 109.9° |
| H101 | C10 | H102 | 109.9° | 110.6° |
| O12 | C11 | O13 | 123.3° | 123.6° |
| C11 | O13 | H13 | 109.5° | 111.9° |
| O15 | S14 | O16 | 119.2° | 123.4° |
| O15 | S14 | C17 | 116.0° | 108.4° |
| O16 | S14 | C17 | 106.6° | 108.4° |
| S14 | C17 | C18 | 130.6° | 123.5° |
| C17 | C18 | C19 | 122.5° | 123.0° |
| C17 | C18 | C26 | 118.6° | 117.2° |
| C19 | C18 | C26 | 118.8° | 119.7° |
| C18 | C19 | O20 | 119.0° | 111.6° |
| C18 | C19 | O25 | 119.6° | 124.5° |
| C18 | C26 | H26 | 119.7° | 119.0° |
| O20 | C19 | O25 | 121.4° | 124.0° |
| C19 | O20 | C21 | 109.6° | 116.8° |
| O20 | C21 | C22 | 113.2° | 109.8° |
| O20 | C21 | H211 | 108.2° | 108.3° |
| O20 | C21 | H212 | 107.4° | 109.0° |
| C22 | C21 | H211 | 108.3° | 109.3° |
| C22 | C21 | H212 | 107.5° | 110.1° |
| C21 | C22 | O23 | 118.3° | 125.8° |
| C21 | C22 | O24 | 121.8° | 110.2° |
| H211 | C21 | H212 | 112.4° | 110.3° |
| O23 | C22 | O24 | 120.0° | 124.0° |
| C22 | O24 | H24 | 109.5° | 111.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C1 | C2 | C6 | 180.0° | 179.9° |
| C26 | C1 | C2 | C3 | 179.8° | 179.9° |
| C26 | C1 | C2 | H2 | 0.2° | 0.1° |
| C26 | C1 | C6 | C5 | 179.8° | 179.9° |
| C26 | C1 | C6 | C7 | 0.3° | 0.0° |
| C1 | C26 | C18 | C17 | 0.1° | 0.0° |
| C1 | C26 | C18 | C19 | 180.0° | 180.0° |
| C1 | C26 | C18 | H26 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C2 | C1 | C26 | C18 | 179.8° | 179.9° |
| C2 | C1 | C26 | H26 | 0.2° | 0.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C6 | C7 | C8 | 179.9° | 180.0° |
| C1 | C6 | C7 | C17 | 0.3° | 0.1° |
| C6 | C1 | C26 | C18 | 0.2° | 0.0° |
| C6 | C1 | C26 | H26 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | C17 | 179.8° | 179.9° |
| H5 | C5 | C6 | C7 | 0.2° | 0.0° |
| C6 | C7 | C8 | C17 | 179.6° | 179.9° |
| C6 | C7 | C8 | O27 | 0.0° | 0.2° |
| C6 | C7 | C8 | N9 | 179.8° | 179.9° |
| C6 | C7 | C17 | S14 | 179.9° | 179.9° |
| C6 | C7 | C17 | C18 | 0.3° | 0.1° |
| C7 | C8 | O27 | N9 | 179.8° | 179.9° |
| C7 | C8 | N9 | C10 | 165.8° | 179.9° |
| C7 | C8 | N9 | S14 | 0.1° | 0.0° |
| C8 | C7 | C17 | S14 | 0.3° | 0.0° |
| C8 | C7 | C17 | C18 | 180.0° | 180.0° |
| C17 | C7 | C8 | O27 | 179.6° | 179.9° |
| C17 | C7 | C8 | N9 | 0.2° | 0.0° |
| C7 | C17 | S14 | N9 | 0.2° | 0.0° |
| C7 | C17 | S14 | O15 | 116.6° | 111.8° |
| C7 | C17 | S14 | O16 | 108.1° | 111.9° |
| C7 | C17 | S14 | C18 | 179.7° | 180.0° |
| C7 | C17 | C18 | C19 | 179.9° | 180.0° |
| C7 | C17 | C18 | C26 | 0.2° | 0.0° |
| O27 | C8 | N9 | C10 | 13.9° | 0.2° |
| O27 | C8 | N9 | S14 | 179.7° | 179.9° |
| C8 | N9 | C10 | S14 | 163.9° | 179.9° |
| C8 | N9 | C10 | C11 | 80.8° | 89.5° |
| C8 | N9 | C10 | H101 | 39.2° | 30.0° |
| C8 | N9 | C10 | H102 | 159.4° | 150.8° |
| C8 | N9 | S14 | O15 | 120.2° | 110.2° |
| C8 | N9 | S14 | O16 | 108.6° | 110.3° |
| C8 | N9 | S14 | C17 | 0.1° | 0.0° |
| N9 | C10 | C11 | H101 | 120.0° | 119.0° |
| N9 | C10 | C11 | H102 | 119.8° | 119.3° |
| N9 | C10 | H101 | H102 | 119.8° | 119.9° |
| N9 | C10 | C11 | O12 | 19.9° | 1.0° |
| N9 | C10 | C11 | O13 | 160.0° | 179.1° |
| C10 | N9 | S14 | O15 | 43.1° | 69.9° |
| C10 | N9 | S14 | O16 | 88.1° | 69.7° |
| C10 | N9 | S14 | C17 | 163.3° | 179.9° |
| S14 | N9 | C10 | C11 | 115.3° | 90.6° |
| S14 | N9 | C10 | H101 | 124.7° | 150.0° |
| S14 | N9 | C10 | H102 | 4.5° | 29.1° |
| N9 | S14 | O15 | O16 | 124.1° | 133.1° |
| N9 | S14 | O15 | C17 | 106.4° | 98.6° |
| N9 | S14 | O16 | C17 | 99.8° | 98.6° |
| N9 | S14 | C17 | C18 | 180.0° | 180.0° |
| C11 | C10 | H101 | H102 | 119.8° | 121.3° |
| C10 | C11 | O12 | O13 | 180.0° | 179.9° |
| C10 | C11 | O13 | H13 | 180.0° | 180.0° |
| H101 | C10 | C11 | O12 | 139.9° | 120.0° |
| H101 | C10 | C11 | O13 | 40.1° | 60.0° |
| H102 | C10 | C11 | O12 | 99.8° | 118.2° |
| H102 | C10 | C11 | O13 | 80.2° | 61.7° |
| O12 | C11 | O13 | H13 | 0.0° | 0.1° |
| O15 | S14 | O16 | C17 | 133.7° | 128.3° |
| O15 | S14 | C17 | C18 | 63.7° | 68.2° |
| O16 | S14 | C17 | C18 | 71.7° | 68.1° |
| S14 | C17 | C18 | C19 | 0.2° | 0.0° |
| S14 | C17 | C18 | C26 | 179.9° | 180.0° |
| C17 | C18 | C19 | C26 | 179.9° | 180.0° |
| C17 | C18 | C19 | O20 | 166.5° | 150.1° |
| C17 | C18 | C19 | O25 | 13.4° | 30.0° |
| C17 | C18 | C26 | H26 | 179.9° | 180.0° |
| C18 | C19 | O20 | O25 | 180.0° | 180.0° |
| C18 | C19 | O20 | C21 | 177.1° | 180.0° |
| C19 | C18 | C26 | H26 | 0.0° | 0.0° |
| C26 | C18 | C19 | O20 | 13.3° | 30.0° |
| C26 | C18 | C19 | O25 | 166.7° | 150.0° |
| C19 | O20 | C21 | C22 | 94.4° | 180.0° |
| C19 | O20 | C21 | H211 | 25.6° | 60.7° |
| C19 | O20 | C21 | H212 | 147.2° | 59.3° |
| O25 | C19 | O20 | C21 | 2.9° | 0.0° |
| O20 | C21 | C22 | H211 | 120.0° | 118.7° |
| O20 | C21 | C22 | H212 | 118.4° | 120.0° |
| O20 | C21 | H211 | H212 | 118.5° | 119.2° |
| O20 | C21 | C22 | O23 | 3.3° | 1.4° |
| O20 | C21 | C22 | O24 | 176.7° | 178.6° |
| C22 | C21 | H211 | H212 | 118.5° | 121.2° |
| C21 | C22 | O23 | O24 | 180.0° | 180.0° |
| C21 | C22 | O24 | H24 | 180.0° | 179.9° |
| H211 | C21 | C22 | O23 | 116.7° | 120.0° |
| H211 | C21 | C22 | O24 | 63.3° | 60.0° |
| H212 | C21 | C22 | O23 | 121.7° | 118.7° |
| H212 | C21 | C22 | O24 | 58.3° | 61.3° |
| O23 | C22 | O24 | H24 | 0.0° | 0.1° |
